CID 127883

Cgs-26393

Structural Information

Molecular Formula
C28H26N5O3P
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C3=NNN=N3)NCP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5
InChI
InChI=1S/C28H26N5O3P/c34-37(35-25-12-6-2-7-13-25,36-26-14-8-3-9-15-26)21-29-27(28-30-32-33-31-28)20-22-16-18-24(19-17-22)23-10-4-1-5-11-23/h1-19,27,29H,20-21H2,(H,30,31,32,33)/t27-/m0/s1
InChIKey
AHIFMZUYRNPRJK-MHZLTWQESA-N
Compound name
(1S)-N-(diphenoxyphosphorylmethyl)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

30
Patents

511.17734 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.18462 220.6
[M+Na]+ 534.16656 234.4
[M+NH4]+ 529.21116 224.7
[M+K]+ 550.14050 228.8
[M-H]- 510.17006 227.4
[M+Na-2H]- 532.15201 233.2
[M]+ 511.17679 224.3
[M]- 511.17789 224.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe